4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol

C21H25ClF3N5O — CID 155686797

About 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol

4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol (PubChem CID 155686797) has the molecular formula C21H25ClF3N5O and a molecular weight of 455.91 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol
• PubChem CID: 155686797
• Molecular Formula: C21H25ClF3N5O
• Molecular Weight: 455.91 g/mol
• Exact Mass: 455.17
• IUPAC Name: 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1CN(C1CCC(O)CC1)C2)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H25ClF3N5O/c1-11(12-6-13(21(23,24)25)8-14(26)7-12)27-19-17-9-30(10-18(17)28-20(22)29-19)15-2-4-16(31)5-3-15/h6-8,11,15-16,31H,2-5,9-10,26H2,1H3,(H,27,28,29)/t11-,15?,16?/m1/s1
• InChIKey: PJCZSCHZHYJLAF-VHWKEVPUSA-N
• XLogP: 4.52
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.91
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol?

The IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol (CID 155686797) is 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol is C[C@@H](Nc1nc(Cl)nc2c1CN(C1CCC(O)CC1)C2)c1cc(N)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol?

The InChIKey is PJCZSCHZHYJLAF-VHWKEVPUSA-N. The full InChI is InChI=1S/C21H25ClF3N5O/c1-11(12-6-13(21(23,24)25)8-14(26)7-12)27-19-17-9-30(10-18(17)28-20(22)29-19)15-2-4-16(31)5-3-15/h6-8,11,15-16,31H,2-5,9-10,26H2,1H3,(H,27,28,29)/t11-,15?,16?/m1/s1.

What are the key properties of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol?

4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol has a molecular weight of 455.91 g/mol, XLogP of 4.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]cyclohexan-1-ol is sourced from PubChem (CID 155686797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).